MOLDEN: a pre- and post- processing program for molecular and electronic structures

MOLDEN: a pre- and post- processing program for molecular and electronic structures Interfaced via program output Gaussian GAMESS-US GAMESS-UK MOPAC, AMPAC Interfaced via Molden Format MOLPRO ACESII MOLCAS JAGUAR ADF DALTON HONDO CADPAC Molecular Builder/Editor Interface to Gamess/Gaussian/Mopac Direct Visualization of Reactionpaths and Vibrations VRML animations of Reactions, Orbitals and Vibrations Molden Calculates Electron Density: Molecular Density Molecular minus Atomic Density Laplacian of the electron density Electrostatic Potential (ESP) Multipole Moments Charges and Multipoles fit to ESP Mulliken charges, molecular dipole Orbitals Difference Density Effect basis-set on Density Electrostatic Potential Electrostatic Potential mapped on an isodensity surface Spindensity Multipole Derived Electrostatic Potential Simultaneous Rendering of multiple surfaces Graphical Output Formats Xwindows Postscript OpenGL, VRML PovRay Tek4010, HPGL etc. Contour Plot of Difference Density of H2O2 Postscript VRML Building of Protein Structure Manipulation of Protein Sidechains High Quality Secundary Structure Rendering of Proteins Publications QCPE: 619 MOLDEN: A Portable Electron Density Program Published in the Journal of Computer-Aided Molecular Design: Molden: a pre- and post- processing program for molecular and electronic structures The effect of isodensity surface sampling on ESP derived charges and the effect of adding bondcenters on DMA derived charges. Molden URL’s The Molden Home Page http://www.cmbi.kun.nl/~schaft/molden/molden.html Molden VRML orbital/electron density service http://www.cmbi.kun.nl/~schaft/molden/moldenservice.html Molden in Web Courses/Publications Web Tutorials in Chemistry (WETCHE,CMBI) Introduction to Computational Chemistry (Frank Jensen) Practical Exercises in Quantum Chemistry (ETH) Scientific Visualization for Computational Chemistry (ACS) Computerchemische Methoden in der Physikalischen Chemie (Jena) Commodity Cluster Computing for Computational Chemistry (Adelaide) Roundup Molden is free for the academia 3000 registered users ttp://www.arl.hpc.mil/PET/cta/ccm/training/courses/scivis/SciVizMMH/Molden.html Introduction to Computational Chemistry (Frank Jensen) http://bogense.chem.ou.dk/~icc/exercises.html http://shay.ecn.purdue.edu/~barmstro/Research/pract/Chemistry/PRACT.html Pract:GAMESS Practical Exercises in Quantum Chemistry (ETH) http://www.igc.ethz.ch/luethi-group/QCII/ Commodity Cluster Computing for Computational Chemistry http://www.dhpc.adelaide.edu.au/reports/073/html/dhpc-073.html Multiconfigurational SCF Tutorial http://www.arl.hpc.mil/PET/cta/ccm/training/courses/gamess/mcscf.html Computerchemische Methoden in der Physikalischen Chemie http://www.uni-jena.de/chemie/institute/pc/grummt/sem_qc/start.html